ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000011
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Genistein
CH$COMPOUND_CLASS: Natural Product; Benzopyran
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022308

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 784.952 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 271.06010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0190000000-8d8291787b0ec5d9dc5e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  75.814644 4021.297363 1
  83.980301 3715.143066 1
  94.805817 3702.297119 1
  111.007233 10416.608398 2
  119.049294 8689.807617 1
  121.027939 18656.015625 3
  123.460205 3779.816406 1
  129.070557 5063.727051 1
  131.04895 6181.296875 1
  133.028534 20869.275391 3
  145.028381 168223.640625 26
  147.043762 4995.615234 1
  149.02327 260158.765625 41
  152.810593 4367.19873 1
  153.018127 923968.5625 145
  154.021072 6862.240234 1
  159.043991 168491.890625 27
  165.018356 39114.761719 6
  169.064941 26611.072266 4
  173.059525 13967.808594 2
  177.01889 4906.179199 1
  181.066483 7959.527344 1
  182.190948 4197.799316 1
  185.059692 5709.478027 1
  187.039001 57792.269531 9
  197.059845 57717.53125 9
  198.197968 3797.402588 1
  199.075134 5587.014648 1
  201.05452 18293.238281 3
  203.070724 8564.380859 1
  214.933609 5552.404297 1
  215.070465 689311.125 109
  216.074966 10129.827148 2
  225.05481 88856.226562 14
  227.069763 21957.333984 3
  229.049362 13918.707031 2
  243.065567 533855.0 84
  244.068466 11167.899414 2
  252.48764 3685.732666 1
  253.049927 320111.625 50
  254.050476 7934.19043 1
  270.568054 35163.40625 6
  271.060364 6346512.5 999
  271.254486 21947.8125 3
  271.557556 29485.498047 5
  271.867859 13918.626953 2
  272.063263 2201096.75 346
  272.259583 7014.330078 1
  272.558197 6036.353027 1
  273.149231 4144.222168 1
  292.158142 4429.550293 1
//